2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 357936
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cscn1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N3O4S/c1-14(24)23-9-6-16(7-10-23)27-19-4-3-17(26-2)11-18(19)20(25)21-8-5-15-12-28-13-22-15/h3-4,11-13,16H,5-10H2,1-2H3,(H,21,25)
• InChIKey: IWZNUKXQFRYKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.72326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68738157
• LogD (pH = 7.4): 0.68766683
• Log P: 0.68767065
• 摩尔折射率: 106.68 cm^3
• 极化性: 40.840874 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.93
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6